Gaussian 09 GINC-KIMIK2029 CBGUSER 000102650 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:8,11,12,9,10,3,4,2,5,7,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.1/rA:24O1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s5;s7;s9;s10s11;s2;s3;s3;s4;s4;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26068.inp" -scrdir="/scratch/" chk=000102650.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 6 3 6 8 13 4 14 15 5 16 17 7 9 7 10 18 19 20 11 21 12 22 12 23 24 1.2279 1.528 1.5252 1.5272 1.0976 1.5239 1.0965 1.0985 1.5041 1.0968 1.0965 1.403 1.4026 1.4874 1.4006 1.0949 1.0956 1.0954 1.3951 1.0873 1.3947 1.0867 1.3924 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 6 6 8 2 2 2 4 4 14 3 3 3 5 5 16 4 4 7 1 1 2 5 5 6 2 2 2 18 18 19 5 5 11 7 7 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 13 8 13 13 4 14 15 14 15 15 5 16 17 16 17 17 7 9 9 2 7 7 6 10 10 18 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 110.5245 110.2914 109.704 110.8431 106.9443 108.4488 110.5204 110.3538 110.0248 109.2621 109.5197 107.0909 111.3887 110.1609 108.6597 108.7411 110.1012 107.7198 121.6911 119.33 118.9482 122.3098 119.7438 117.8761 120.3269 120.3162 119.3566 110.9356 111.2775 110.9547 108.2764 107.7283 107.5168 120.6405 120.2726 119.0866 119.9987 121.3603 118.6403 120.0003 119.9736 120.026 120.0829 119.9459 119.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 6 8 8 8 13 13 13 3 3 8 8 13 13 3 3 3 6 6 6 13 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 1 1 2 2 5 5 6 6 5 5 21 21 7 7 22 22 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 14 15 4 14 15 4 14 15 1 7 1 7 1 7 18 19 20 18 19 20 18 19 20 5 16 17 5 16 17 5 16 17 7 9 7 9 7 9 6 10 6 10 11 21 11 21 5 10 5 10 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 -58.1314 -179.0989 62.9423 178.9474 57.9799 -59.979 59.5546 -61.413 -179.3718 -150.1341 32.9261 -27.5346 155.5256 90.4983 -86.4415 -57.048 63.5704 -176.759 -179.7827 -59.1644 60.5062 63.1037 -176.278 -56.6073 54.6048 -66.1511 176.0608 176.2193 55.4634 -62.3248 -66.7683 172.4758 54.6876 -25.9648 156.0727 95.6201 -82.3425 -146.5779 35.4595 0.4997 -179.3123 178.4698 -1.3422 179.2402 -0.9372 1.2214 -178.956 178.753 -1.4332 -4.2258 175.588 0.6558 -179.6715 -179.1581 0.5147 -0.4075 179.679 179.7678 -0.1456 0.1765 179.8718 -179.5051 0.1902 -0.301 -179.9963 179.6124 -0.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4465 LenP2D= 15880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00635 0.00731 0.01229 0.01449 0.01754 0.02103 0.02110 0.02118 0.02162 0.02170 0.02176 0.02606 0.03164 0.03746 0.04229 0.04939 0.05188 0.05567 0.05638 0.05815 0.06494 0.08081 0.08362 0.09375 0.11372 0.14194 0.14951 0.15874 0.16000 0.16003 0.16008 0.16024 0.16335 0.18914 0.20405 0.21966 0.22565 0.24350 0.24946 0.26652 0.28329 0.29063 0.29249 0.30091 0.31745 0.33328 0.33963 0.34044 0.34073 0.34091 0.34168 0.34170 0.34419 0.34743 0.35140 0.35254 0.35293 0.35343 0.40955 0.41749 0.44949 0.45766 0.46473 0.47843 0.82096 RFO step: Lambda=-7.05729126D-08. 1 2 3 0.00098356 0.00000150 0.00000000 0.00000246 0.00000199 0.00000199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.39467 2.92947 2.90893 2.91115 2.10787 2.91454 2.09071 2.09468 2.87541 2.09989 2.09001 2.69751 2.67618 2.83637 2.68672 2.08815 2.08907 2.08297 2.66729 2.07284 2.65728 2.06960 2.67882 2.07115 2.06969 1.93169 1.97307 1.86823 1.95343 1.83682 1.89295 1.93746 1.90634 1.90742 1.92284 1.91879 1.86966 1.95167 1.89807 1.93457 1.90369 1.91810 1.85486 2.10354 2.10864 2.07099 2.11751 2.11263 2.05287 2.12079 2.09470 2.06769 1.92841 1.93205 1.93396 1.89020 1.90270 1.87507 2.11251 2.08114 2.08953 2.10628 2.05541 2.12149 2.09686 2.09173 2.09458 2.08500 2.10086 2.09732 -0.99962 -3.12326 1.11967 3.07642 0.95278 -1.08748 0.99319 -1.13045 3.11248 -2.60467 0.55734 -0.38664 2.77536 1.66599 -1.45520 -1.08380 1.01005 3.08859 3.00384 -1.18549 0.89305 0.98512 3.07897 -1.12567 0.94622 -1.15706 3.09312 3.06019 0.95691 -1.07610 -1.16639 3.01352 0.98051 -0.44848 2.69735 1.65152 -1.48584 -2.60469 0.54113 0.00383 -3.13302 3.14129 0.00443 3.12986 -0.01675 -0.00758 3.12899 3.09817 -0.04809 -0.06377 3.07315 0.00196 -3.14065 -3.13503 0.00554 0.00434 3.13980 -3.13221 0.00325 -0.00529 3.13886 3.13736 -0.00167 0.00218 3.14121 -3.13328 0.00576 0.00002 -0.00002 0.00008 0.00005 0.00002 0.00001 0.00002 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00002 0.00007 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00010 0.00016 0.00002 0.00005 0.00006 0.00004 0.00014 0.00014 0.00010 0.00003 0.00003 0.00000 0.00018 -0.00002 0.00009 0.00011 0.00006 0.00008 0.00005 0.00008 0.00005 0.00007 0.00006 0.00005 -0.00008 0.00002 0.00000 0.00003 -0.00006 0.00010 -0.00001 -0.00013 -0.00001 0.00001 0.00005 0.00008 -0.00007 -0.00006 0.00003 0.00007 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00009 0.00001 -0.00014 0.00010 0.00001 -0.00010 0.00002 0.00000 -0.00014 -0.00003 0.00008 0.00008 0.00002 -0.00009 0.00007 0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00005 -0.00031 -0.00023 -0.00025 -0.00030 -0.00022 -0.00025 -0.00043 -0.00035 -0.00037 0.00015 0.00020 0.00014 0.00018 0.00023 0.00028 -0.00276 -0.00278 -0.00277 -0.00269 -0.00271 -0.00270 -0.00269 -0.00271 -0.00270 0.00013 0.00013 0.00013 -0.00003 -0.00003 -0.00003 0.00011 0.00011 0.00011 0.00011 -0.00012 0.00005 -0.00018 0.00011 -0.00012 -0.00015 -0.00012 0.00007 0.00010 0.00012 0.00006 -0.00010 -0.00016 0.00004 0.00000 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00002 0.00010 0.00009 -0.00003 -0.00002 -0.00005 -0.00004 0.00003 0.00001 0.00004 0.00003 -0.00006 -0.00014 0.00015 0.00014 -0.00003 -0.00002 0.00002 -0.00010 0.00000 -0.00006 0.00000 -0.00004 -0.00004 0.00010 -0.00004 -0.00004 -0.00007 -0.00005 -0.00002 -0.00001 0.00004 -0.00001 -0.00007 -0.00004 -0.00004 0.00013 0.00005 0.00006 0.00004 -0.00019 -0.00010 0.00020 0.00006 -0.00014 -0.00001 -0.00008 -0.00003 0.00007 0.00006 -0.00005 0.00001 -0.00012 0.00001 0.00004 -0.00001 -0.00002 0.00014 -0.00006 -0.00008 0.00007 0.00001 -0.00008 0.00010 -0.00012 -0.00005 -0.00005 0.00003 0.00010 0.00004 -0.00004 0.00000 0.00000 0.00006 -0.00006 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00007 0.00034 0.00018 0.00027 0.00015 -0.00001 0.00008 0.00021 0.00005 0.00014 -0.00029 -0.00032 -0.00009 -0.00012 -0.00031 -0.00034 -0.00044 -0.00052 -0.00050 -0.00068 -0.00076 -0.00074 -0.00040 -0.00048 -0.00047 -0.00039 -0.00050 -0.00053 -0.00019 -0.00030 -0.00032 -0.00029 -0.00039 -0.00042 0.00041 0.00045 0.00054 0.00059 0.00050 0.00055 -0.00032 -0.00010 -0.00037 -0.00015 0.00005 0.00012 0.00010 0.00017 0.00026 0.00004 0.00030 0.00008 0.00007 0.00001 0.00029 0.00022 0.00003 0.00004 -0.00004 -0.00003 0.00006 0.00002 0.00012 0.00009 -0.00010 -0.00007 -0.00012 -0.00008 -0.00002 -0.00005 0.00031 0.00017 0.00002 0.00004 0.00005 0.00004 0.00015 0.00004 0.00003 -0.00001 -0.00004 0.00028 -0.00006 0.00005 0.00004 0.00002 0.00006 0.00003 0.00012 0.00003 0.00001 0.00002 0.00002 0.00004 0.00007 0.00005 0.00007 -0.00026 -0.00001 0.00019 -0.00007 -0.00015 0.00000 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00008 -0.00010 0.00003 0.00000 0.00002 -0.00003 0.00024 -0.00003 -0.00021 0.00016 0.00002 -0.00018 0.00012 -0.00012 -0.00020 -0.00008 0.00010 0.00019 0.00006 -0.00013 0.00007 0.00003 0.00008 -0.00011 -0.00003 -0.00001 0.00004 -0.00004 -0.00008 0.00012 0.00003 -0.00004 0.00002 -0.00015 -0.00023 -0.00016 -0.00022 -0.00029 -0.00023 -0.00014 -0.00012 0.00005 0.00006 -0.00008 -0.00006 -0.00320 -0.00330 -0.00328 -0.00337 -0.00347 -0.00345 -0.00309 -0.00320 -0.00317 -0.00026 -0.00037 -0.00040 -0.00022 -0.00033 -0.00036 -0.00018 -0.00029 -0.00031 0.00052 0.00034 0.00059 0.00041 0.00061 0.00043 -0.00048 -0.00022 -0.00030 -0.00005 0.00017 0.00018 0.00000 0.00000 0.00030 0.00005 0.00028 0.00003 0.00004 0.00000 0.00028 0.00024 0.00007 0.00006 0.00006 0.00005 0.00003 0.00000 0.00007 0.00004 -0.00008 -0.00005 -0.00007 -0.00005 2.39465 2.92943 2.90923 2.91132 2.10789 2.91457 2.09077 2.09472 2.87556 2.09993 2.09004 2.69751 2.67614 2.83665 2.68665 2.08820 2.08911 2.08299 2.66736 2.07287 2.65739 2.06963 2.67883 2.07117 2.06970 1.93173 1.97313 1.86829 1.95350 1.83657 1.89294 1.93765 1.90628 1.90727 1.92284 1.91876 1.86971 1.95168 1.89808 1.93454 1.90377 1.91800 1.85488 2.10354 2.10867 2.07097 2.11775 2.11259 2.05266 2.12095 2.09472 2.06751 1.92853 1.93193 1.93376 1.89012 1.90281 1.87526 2.11256 2.08101 2.08960 2.10631 2.05549 2.12138 2.09682 2.09172 2.09462 2.08496 2.10078 2.09744 -0.99958 -3.12330 1.11969 3.07627 0.95255 -1.08764 0.99297 -1.13074 3.11225 -2.60480 0.55722 -0.38659 2.77543 1.66591 -1.45526 -1.08700 1.00675 3.08532 3.00047 -1.18896 0.88961 0.98203 3.07578 -1.12884 0.94596 -1.15743 3.09272 3.05997 0.95658 -1.07646 -1.16657 3.01323 0.98019 -0.44796 2.69768 1.65211 -1.48544 -2.60407 0.54157 0.00336 -3.13325 3.14099 0.00439 3.13003 -0.01657 -0.00759 3.12900 3.09847 -0.04804 -0.06349 3.07319 0.00200 -3.14066 -3.13475 0.00578 0.00441 3.13987 -3.13215 0.00330 -0.00526 3.13887 3.13743 -0.00162 0.00210 3.14116 -3.13335 0.00571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.006172 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.377713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 6 3 6 8 13 4 14 15 5 16 17 7 9 7 10 18 19 20 11 21 12 22 12 23 24 1.2672 1.5502 1.5393 1.5405 1.1154 1.5423 1.1064 1.1085 1.5216 1.1112 1.106 1.4275 1.4162 1.5009 1.4217 1.105 1.1055 1.1023 1.4115 1.0969 1.4062 1.0952 1.4176 1.096 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 6 6 8 2 2 2 4 4 14 3 3 3 5 5 16 4 4 7 1 1 2 5 5 6 2 2 2 18 18 19 5 5 11 7 7 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 13 8 13 13 4 14 15 14 15 15 5 16 17 16 17 17 7 9 9 2 7 7 6 10 10 18 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 110.6775 113.0483 107.0418 111.923 105.2422 108.4582 111.0085 109.2255 109.2872 110.1704 109.9384 107.1236 111.8225 108.7515 110.8425 109.0734 109.8991 106.2754 120.5241 120.8164 118.6591 121.3242 121.0445 117.6208 121.5123 120.0174 118.4697 110.49 110.6984 110.8078 108.3005 109.0168 107.4339 121.0378 119.2405 119.7211 120.681 117.7665 121.5524 120.1411 119.8475 120.0105 119.4619 120.3701 120.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 8 8 8 13 13 13 3 3 8 8 13 13 3 3 3 6 6 6 13 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 1 1 2 2 5 5 6 6 5 5 21 21 7 7 22 22 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 14 15 4 14 15 4 14 15 1 7 1 7 1 7 18 19 20 18 19 20 18 19 20 5 16 17 5 16 17 5 16 17 7 9 7 9 7 9 6 10 6 10 11 21 11 21 5 10 5 10 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -57.2738 -178.9494 64.1526 176.2658 54.5902 -62.3078 56.9056 -64.77 178.332 -149.2364 31.933 -22.1527 159.0167 95.454 -83.3766 -62.0973 57.8715 176.9633 172.1076 -67.9236 51.1682 56.4433 176.4121 -64.4961 54.2146 -66.2944 177.2226 175.336 54.827 -61.656 -66.8291 172.6619 56.1789 -25.6957 154.5465 94.6253 -85.1324 -149.2376 31.0047 0.2197 -179.5089 179.9826 0.254 179.3276 -0.9597 -0.4346 179.2782 177.5121 -2.7552 -3.6539 176.0788 0.1125 -179.946 -179.6243 0.3172 0.2488 179.8975 -179.4626 0.1862 -0.3031 179.8436 179.7577 -0.0955 0.1247 179.9783 -179.5235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:8,11,12,9,10,3,4,2,5,7,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.1/rA:24O1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s5;s7;s9;s10s11;s2;s3;s3;s4;s4;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415770 0.000000 3.617160 1.528002 0.000000 4.172017 2.507918 1.523927 0.000000 3.612918 2.913712 2.501301 1.504096 0.000000 1.227919 1.525175 2.509005 2.944254 2.507654 0.000000 2.352109 2.580683 2.866262 2.539295 1.403026 1.487409 0.000000 2.812844 1.527152 2.507083 3.859292 4.340412 2.513133 3.849831 0.000000 4.767935 4.314473 3.771726 2.509214 1.402552 3.785552 2.416724 5.738399 0.000000 2.787681 3.863342 4.246506 3.821705 2.431877 2.493333 1.400607 4.981392 2.789080 0.000000 4.995944 5.181479 4.900349 3.798981 2.430618 4.280124 2.792908 6.548359 1.395096 2.414705 0.000000 4.181413 4.999929 5.089507 4.309879 2.806150 3.776675 2.420751 6.230389 2.414087 1.394651 1.392446 0.000000 2.907773 1.097561 2.161092 2.743352 3.241044 2.122859 3.018915 2.144221 4.564305 4.251032 5.454333 5.326438 0.000000 4.499563 2.168550 1.096502 2.151083 3.442560 3.465150 3.928942 2.737830 4.615402 5.321067 5.842677 6.133993 2.510742 0.000000 3.752008 2.165892 1.098520 2.155879 2.800123 2.777138 3.062285 2.749708 3.952816 4.305534 4.976238 5.118567 3.072106 1.765519 0.000000 4.577190 2.803266 2.162759 1.096815 2.127296 3.390072 3.077897 4.191976 2.950421 4.310549 4.216919 4.765875 2.588982 2.459141 3.065000 0.000000 5.130304 3.450088 2.143316 1.096464 2.144322 3.915470 3.375098 4.644372 2.664339 4.534611 4.031289 4.792084 3.756639 2.480630 2.435845 1.771242 0.000000 3.883764 2.173953 2.738530 4.153145 4.947997 3.471261 4.698721 1.094944 6.329957 5.927139 7.284761 7.112668 2.509982 2.511772 3.072468 4.362857 4.813151 0.000000 2.936795 2.178716 2.796238 4.204937 4.556571 2.769511 4.008989 1.095585 5.899482 5.029726 6.633006 6.263604 3.067543 3.134430 2.587598 4.770612 4.853847 1.775275 0.000000 2.646726 2.174573 3.467682 4.672999 4.969168 2.775219 4.245186 1.095448 6.356749 5.200464 7.027631 6.535083 2.468602 3.735524 3.769994 4.884180 5.559931 1.769006 1.767136 0.000000 5.733072 4.939751 4.134574 2.713176 2.164963 4.668664 3.407404 6.363173 1.087341 3.876302 2.145571 3.393040 5.123560 4.790984 4.341583 3.025639 2.481506 6.813436 6.550881 7.071987 0.000000 2.507340 4.230971 4.891746 4.710314 3.424587 2.720414 2.174106 5.112290 3.875511 1.086680 3.389651 2.139801 4.626687 5.958796 4.907999 5.174275 5.491133 6.143214 5.106905 5.130619 4.962598 0.000000 6.060569 6.237269 5.862146 4.662503 3.412826 5.366099 3.878916 7.616029 2.153977 3.398944 1.086018 2.152150 6.478294 6.753659 5.913148 5.020328 4.727130 8.326181 7.686270 8.111339 2.466281 4.282629 0.000000 4.840355 5.968210 6.142659 5.396017 3.892316 4.645358 3.405105 7.125843 3.398424 2.153408 2.151686 1.086170 6.286763 7.199140 6.125649 5.829932 5.856323 8.057460 7.113512 7.342413 4.287352 2.457737 2.478483 0.000000 1.8481621 0.7633049 0.5542910 -9.90626 -9.90623 -9.90594 -9.90586 -9.90321 -9.89829 -9.87629 -0.96378 -0.80134 -0.75511 -0.70284 -0.69398 -0.65712 -0.60575 -0.56993 -0.54738 -0.53420 -0.48667 -0.45269 -0.43942 -0.42398 -0.40527 -0.39365 -0.38740 -0.37264 -0.36741 -0.35813 -0.34044 -0.33918 -0.32348 -0.31523 -0.31439 -0.29599 -0.29328 -0.27962 -0.23490 -0.22802 -0.19400 -0.08527 -0.04076 0.00183 0.08506 0.09231 0.10263 0.11032 0.11967 0.12859 0.13281 0.14226 0.15273 0.16184 0.16673 0.17245 0.17755 0.18914 0.20136 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13246 0.85921 0.97305 0.84819 1.33788 1.09836 0.96046 0.42937 0.21135 0.34448 1.17425 0.81405 0.72604 0.54713 0.87605 0.87526 0.90677 0.03721 0.04886 0.14771 1.17425 0.81420 0.72298 0.62258 0.88644 0.88607 0.90858 0.11083 0.14199 0.17462 1.17419 0.81415 0.72295 0.64486 0.88302 0.90036 0.92376 0.11488 0.17390 0.22702 1.17437 0.81376 0.75984 0.38380 0.93202 0.92218 0.74180 -0.12210 -0.18529 0.19112 1.17457 0.81362 0.79138 0.36604 0.93866 0.88078 0.66950 0.06858 0.07685 0.17401 1.17429 0.81372 0.75140 0.46759 0.91520 0.92939 0.79642 -0.02930 -0.14367 0.23248 1.17421 0.81430 0.72545 0.69341 0.87254 0.93266 0.92114 0.16243 0.20933 0.22776 1.17434 0.81399 0.75179 0.53768 0.92615 0.94257 0.77018 0.04129 0.21290 0.24542 1.17436 0.81397 0.75604 0.54069 0.92779 0.96545 0.73136 0.04265 0.19588 0.21514 1.17440 0.81408 0.75904 0.51056 0.94893 0.92964 0.74101 0.14831 -0.02716 0.23448 1.17436 0.81411 0.75439 0.51972 0.93763 0.93201 0.76167 0.06346 0.04199 0.24256 0.51535 0.23675 0.51845 0.26515 0.51587 0.26338 0.51510 0.25013 0.51738 0.25091 0.51533 0.27156 0.51337 0.26598 0.51193 0.24161 0.52053 0.23713 0.51462 0.20326 0.52051 0.24339 0.52016 0.24130 1.1646 3.3109 0.2324 3.5174 -64.7253 -72.1111 -72.0473 -5.6538 -0.9235 0.5526 4.9026 -2.4832 -2.4194 -5.6538 -0.9235 0.5526 40.7867 7.9463 2.6579 24.7588 3.1874 0.7821 -4.2472 -2.8962 0.1886 0.2207 -1757.3084 -766.9440 -114.8746 -6.0111 -18.4243 -23.3561 -0.9190 -3.2737 0.2142 -427.4217 -349.5926 -150.3710 2.5298 -4.6144 5.7737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:8,11,12,9,10,3,4,2,5,7,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.1/rA:24O1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s5;s7;s9;s10s11;s2;s3;s3;s4;s4;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450221 0.000000 3.675780 1.550209 0.000000 4.251609 2.548758 1.542307 0.000000 3.703098 2.965498 2.537463 1.521601 0.000000 1.267206 1.539337 2.541248 2.984967 2.555428 0.000000 2.412546 2.600907 2.888096 2.561107 1.427463 1.500942 0.000000 2.835441 1.540516 2.578036 3.934400 4.431158 2.552156 3.906173 0.000000 4.857900 4.381249 3.824741 2.555116 1.416172 3.836758 2.445862 5.841641 0.000000 2.837488 3.897335 4.288943 3.864917 2.467708 2.511710 1.421749 5.046021 2.817934 0.000000 5.078793 5.249143 4.962595 3.857107 2.461515 4.329235 2.828884 6.650952 1.411471 2.438780 0.000000 4.243398 5.057318 5.153802 4.375059 2.853492 3.813684 2.457422 6.318352 2.451763 1.406170 1.417569 0.000000 2.959463 1.115435 2.158905 2.727379 3.233080 2.125221 2.998279 2.169212 4.578392 4.249484 5.472867 5.341115 0.000000 4.549245 2.180984 1.106358 2.186202 3.492169 3.495140 3.959088 2.779063 4.691077 5.372335 5.925804 6.213445 2.510545 0.000000 3.802842 2.183339 1.108457 2.184800 2.846515 2.811751 3.092404 2.841351 4.006017 4.354074 5.039866 5.187091 3.081342 1.781814 0.000000 4.650844 2.829396 2.171494 1.111216 2.157574 3.421750 3.103858 4.226288 3.029619 4.361250 4.303671 4.848138 2.546933 2.475833 3.091117 0.000000 5.234864 3.515492 2.194479 1.105986 2.164267 3.982032 3.416367 4.761948 2.697292 4.594454 4.085590 4.866803 3.757151 2.549021 2.511753 1.773940 0.000000 3.898833 2.187682 2.854226 4.248588 5.051060 3.507012 4.758611 1.105001 6.453247 5.994568 7.403848 7.210535 2.486101 2.605946 3.243835 4.385502 4.968819 0.000000 3.047363 2.190698 2.824446 4.270402 4.681441 2.877244 4.131857 1.105489 6.035470 5.182374 6.791739 6.431196 3.097011 3.097178 2.638998 4.799011 4.956356 1.791725 0.000000 2.569351 2.189653 3.532478 4.734576 5.012606 2.745860 4.233127 1.102262 6.406192 5.175376 7.057234 6.532727 2.542565 3.808057 3.827684 4.927846 5.660230 1.797155 1.779676 0.000000 5.828977 5.010111 4.182538 2.753830 2.174011 4.724634 3.440092 6.469046 1.096899 3.914786 2.174996 3.443715 5.144124 4.866546 4.384361 3.114510 2.491327 6.945177 6.669418 7.137905 0.000000 2.470561 4.197894 4.883917 4.721311 3.444424 2.670541 2.161386 5.098211 3.912628 1.095184 3.444082 2.188254 4.573262 5.953698 4.908159 5.188112 5.529489 6.126930 5.199347 5.014266 5.009478 0.000000 6.152034 6.316231 5.933215 4.729775 3.450175 5.425215 3.924866 7.729468 2.175618 3.432949 1.096004 2.182860 6.509202 6.848548 5.982722 5.122781 4.784656 8.459055 7.852260 8.152066 2.500767 4.356014 0.000000 4.900047 6.030263 6.214744 5.470275 3.948715 4.686868 3.451081 7.215755 3.444253 2.175804 2.183910 1.095231 6.309258 7.285721 6.201992 5.921116 5.941194 8.155585 7.292951 7.333332 4.347768 2.533014 2.516142 0.000000 1.7959076 0.7427903 0.5384064 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4464 LenP2D= 15807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.45D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.684499550146 -500.770403449087 -0.085903898941 -500.853818786459 -0.083415337372 -500.361052323258 0.492766463201 -500.880137402094 -0.519085078836 -500.928053678094 -0.047916276000 -500.928964269223 -0.000910591129 -500.929082181095 -0.000117911872 -500.929088700136 -0.000006519041 -500.929036392402 0.000052307734 -500.929036148519 0.000000243883 -500.929036620735 -0.000000472216 -500.929036652267 -0.000000031531 -500.929036673347 -0.000000021080 -500.929036675197 -0.000000001849 -500.929036675219 -0.000000000022 -500.929036675225 -0.000000000006 -500.929036675 17 4.990413398912e+02 -2.511892277386e+03 8.387819374969e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58180888e-01 1.30260467e+00 9.14485316e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018731468 -0.053119915 -0.003609730 -0.007838343 -0.001585451 -0.013193425 0.002345383 0.005392408 0.005649973 -0.000823022 0.001278190 -0.006620101 0.006036929 0.013461495 0.003178301 0.014353599 0.036031532 0.007654390 -0.011167000 0.000372206 -0.002073049 -0.005757448 -0.006011088 0.004372544 0.002923558 0.005541682 -0.000685592 0.008162754 -0.009754362 -0.000805509 0.009837558 0.008631497 0.000445749 0.004027459 -0.013918433 -0.000747415 0.001436586 0.003015831 0.009072821 -0.006094887 0.003077868 0.000672843 -0.000386024 -0.001949722 -0.005906905 -0.002152191 0.003693722 0.007294453 0.004675571 0.005977756 0.000101594 -0.003884461 0.005643387 0.000792778 0.000697879 -0.001057041 -0.005802474 -0.001559198 -0.005077012 0.001015209 -0.000132077 0.006627594 -0.000208667 -0.006993289 -0.003621686 0.000197263 0.006578254 0.002014909 -0.000325405 0.004443879 -0.004665367 -0.000469646 0.053119915 0.009678425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.936774081605 -500.936809901653 -0.000035820048 -500.936808655213 0.000001246440 -500.936782388374 0.000026266839 -500.936782190675 0.000000197699 -500.936782543698 -0.000000353023 -500.936782603359 -0.000000059661 -500.936782611714 -0.000000008355 -500.936782612225 -0.000000000510 -500.936782612263 -0.000000000038 -500.936782612262 0.000000000001 -500.936782612 11 4.983245835386e+02 -2.493206105228e+03 8.298721400977e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747464 -9.981433 -9.928710 -9.919474 -9.917652 -9.913232 -9.913199 -9.912778 -9.911439 -9.910962 -9.905006 -9.880651 -0.941933 -0.793687 -0.748087 -0.698764 -0.690008 -0.654542 -0.604581 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1.309718 1.394340 1.431830 1.462896 1.690208 22.303867 22.500852 22.566428 22.570684 22.595546 22.631348 22.664854 22.674428 22.697887 22.700140 22.780247 41.558681 29.117028 15.955116 15.954418 15.955843 15.952550 15.954242 15.955667 15.957226 15.954294 15.956558 15.957658 15.956820 2.613265 1.488991 1.406527 1.556232 1.610823 1.556386 1.476565 1.460733 1.473557 1.433538 1.256932 1.216666 1.254968 1.257578 1.151399 1.155221 1.311103 1.256744 1.656869 1.446969 1.377334 1.206771 1.202041 1.330585 1.196702 1.491307 1.395533 1.446084 1.334196 1.204318 2.308937 1.733837 1.402095 1.687871 1.210758 1.211583 1.300669 1.361545 1.171143 1.142369 1.144214 1.146730 1.181804 1.231354 1.280842 1.470810 1.463678 1.062154 1.023483 1.265652 1.321404 1.493006 1.263803 1.224614 1.475369 1.313624 1.273929 1.385533 1.623555 1.704675 1.370740 1.579419 1.669364 1.779851 1.593503 1.927335 1.651044 1.533839 1.803808 1.781034 1.626873 1.748795 1.856395 1.766391 2.133783 2.127526 1.849462 2.454447 1.999193 2.110275 2.144893 2.017964 2.127248 1.994651 2.257794 1.868080 2.050751 2.936049 2.609413 2.406231 2.451182 2.371659 2.402445 2.482344 2.218760 2.227970 2.848676 2.880868 2.929451 3.077356 2.992800 2.996260 3.007204 3.000746 3.001227 2.603391 2.644806 2.663469 2.682585 2.995847 2.651033 2.611730 2.710352 2.968914 2.634457 2.776195 2.882297 2.783883 2.895184 5.179084 57.412574 57.415057 57.411508 57.403347 57.412044 57.400786 57.392574 57.383073 57.392027 57.390596 57.383635 105.843604 4.983245835386D+02 PT826.400S 2017-07-26T18:08:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C C C H H H H H H H H H H H H -0.194811 -0.153333 -0.442544 -0.579079 0.388498 0.046011 0.092476 -0.733232 -0.416307 -0.363329 -0.233283 -0.241910 0.247902 0.216401 0.220753 0.234764 0.231713 0.213114 0.220646 0.246459 0.242337 0.282126 0.236095 0.238534 0.00000 -9.91323 -9.91320 -9.91278 -9.91144 -9.91096 -9.90501 -9.88065 -0.94193 -0.79369 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22.56643 22.57068 22.59555 22.63135 22.66485 22.67443 22.69789 22.70014 22.78025 41.55868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74746 -9.98143 -9.92871 -9.91947 -9.91765 -9.91323 -9.91320 -9.91278 -9.91144 -9.91096 -9.90501 -9.88065 -0.94193 -0.79369 -0.74809 -0.69876 -0.69001 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85915 0.97573 0.86567 1.32935 1.07619 0.95995 0.43764 0.23051 0.35573 1.17431 0.81406 0.72413 0.56933 0.86880 0.86432 0.89664 0.04023 0.04729 0.13580 1.17430 0.81423 0.72210 0.63761 0.87770 0.87591 0.90369 0.10767 0.13902 0.17875 1.17424 0.81417 0.72123 0.66750 0.87308 0.89377 0.91562 0.11950 0.17950 0.21283 1.17442 0.81380 0.75854 0.41889 0.92311 0.90983 0.73620 -0.12702 -0.19374 0.19507 1.17465 0.81365 0.78930 0.40113 0.92908 0.86670 0.65636 0.06807 0.06743 0.18502 1.17434 0.81378 0.74854 0.50326 0.90403 0.91780 0.79042 -0.03849 -0.16192 0.23786 1.17423 0.81433 0.72404 0.70455 0.86255 0.93016 0.91783 0.15895 0.21136 0.22616 1.17437 0.81403 0.75103 0.55304 0.91619 0.93608 0.76785 0.04334 0.20312 0.25093 1.17440 0.81399 0.75617 0.55622 0.92123 0.95838 0.72406 0.04163 0.18874 0.21832 1.17444 0.81412 0.75888 0.52776 0.94117 0.91799 0.73480 0.14317 -0.02600 0.23917 1.17440 0.81415 0.75370 0.53680 0.93023 0.92194 0.75748 0.06477 0.04393 0.24629 0.50818 0.26388 0.51386 0.27603 0.51172 0.27204 0.50897 0.26669 0.51310 0.25688 0.51119 0.27989 0.50939 0.27491 0.50746 0.24228 0.51586 0.24762 0.51008 0.20920 0.51573 0.25356 0.51539 0.24975 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C C C H H H H H H H H H H H H -0.222455 -0.134916 -0.430964 -0.571443 0.390891 0.048622 0.110391 -0.724181 -0.409987 -0.353137 -0.225506 -0.243676 0.227943 0.210107 0.216242 0.224341 0.230019 0.208924 0.215703 0.250265 0.236520 0.280724 0.230710 0.234862 0.00000 4.97153373e-01 1.35762615e+00 1.05250657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2636 3.4507 0.2675 3.6846 -64.4155 -72.2963 -72.6893 -5.7580 -1.0218 0.3738 5.3849 -2.4959 -2.8890 -5.7580 -1.0218 0.3738 41.2743 9.7211 2.9635 25.1418 3.5805 0.8430 -4.8143 -2.6220 1.1252 0.0829 -1797.9544 -790.2647 -115.7099 -10.5680 -22.7459 -25.6344 -1.6698 -6.6951 0.5830 -439.1174 -360.5617 -155.5308 2.2320 -7.4070 4.1170 0 -500.9367826 7.135E-9 3.283E-5 4.0035557,-1.8556751,-2.1478806,-4.2809254,-0.7597115,0.2778971 C01 [X(C11H12O1)] 0.4971534 1.3576261 0.1052507 @ 0.000010178 -0.000026344 -0.000017174 0.000001851 0.000129518 -0.000061708 0.000019096 -0.000026207 0.000037875 -0.000034505 0.000017928 -0.000003019 0.000060643 -0.000007094 0.000018293 -0.000044956 -0.000114411 0.000037585 0.000073241 0.000060915 -0.000029837 -0.000060146 -0.000039496 -0.000015055 -0.000018858 -0.000029514 0.000010844 -0.000072511 0.000008382 -0.000002208 0.000007432 -0.000019679 0.000005220 0.000052558 0.000005418 -0.000000142 0.000005337 -0.000013933 0.000014924 -0.000011028 0.000013567 0.000017676 0.000005478 -0.000000533 -0.000014442 -0.000001909 0.000008899 0.000020486 0.000012632 0.000005208 -0.000003759 -0.000014449 0.000023195 -0.000000048 0.000009564 0.000029972 -0.000021610 0.000014814 0.000000915 -0.000005154 -0.000008430 0.000012070 0.000013747 -0.000005483 -0.000016973 -0.000010152 0.000008208 -0.000001109 0.000011976 -0.000008757 -0.000020695 -0.000004320 148.1171 AuxInfo=1/0/N:8,11,12,9,10,3,4,2,5,7,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.1/rA:24O1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s5;s7;s9;s10s11;s2;s3;s3;s4;s4;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000102650 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:8,11,12,9,10,3,4,2,5,7,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.1/rA:24O1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s5;s7;s9;s10s11;s2;s3;s3;s4;s4;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26550.inp" -scrdir="/scratch/" chk=000102650-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000034 0.009220 0.002106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.601037e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.0725831723 144 336 144 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:8,11,12,9,10,3,4,2,5,7,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.1/rA:24O1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s5;s7;s9;s10s11;s2;s3;s3;s4;s4;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450221 0.000000 3.675781 1.550210 0.000000 4.251609 2.548758 1.542306 0.000000 3.703098 2.965498 2.537463 1.521601 0.000000 1.267207 1.539337 2.541248 2.984966 2.555427 0.000000 2.412546 2.600908 2.888097 2.561108 1.427464 1.500941 0.000000 2.835441 1.540515 2.578037 3.934400 4.431158 2.552156 3.906173 0.000000 4.857901 4.381250 3.824741 2.555117 1.416172 3.836758 2.445862 5.841641 0.000000 2.837488 3.897335 4.288943 3.864917 2.467708 2.511710 1.421748 5.046021 2.817934 0.000000 5.078793 5.249143 4.962594 3.857107 2.461515 4.329234 2.828883 6.650952 1.411470 2.438779 0.000000 4.243398 5.057318 5.153803 4.375059 2.853492 3.813684 2.457421 6.318352 2.451763 1.406170 1.417569 0.000000 2.959464 1.115435 2.158905 2.727379 3.233081 2.125222 2.998280 2.169212 4.578392 4.249484 5.472867 5.341115 0.000000 4.549245 2.180983 1.106358 2.186202 3.492169 3.495139 3.959088 2.779063 4.691078 5.372334 5.925804 6.213445 2.510545 0.000000 3.802842 2.183339 1.108456 2.184800 2.846515 2.811750 3.092404 2.841350 4.006017 4.354074 5.039866 5.187091 3.081342 1.781813 0.000000 4.650845 2.829397 2.171494 1.111216 2.157575 3.421751 3.103859 4.226289 3.029620 4.361250 4.303670 4.848139 2.546933 2.475833 3.091118 0.000000 5.234864 3.515492 2.194479 1.105986 2.164266 3.982031 3.416368 4.761948 2.697293 4.594453 4.085590 4.866803 3.757151 2.549022 2.511753 1.773941 0.000000 3.898834 2.187682 2.854227 4.248588 5.051060 3.507013 4.758612 1.105002 6.453248 5.994568 7.403848 7.210535 2.486102 2.605945 3.243834 4.385502 4.968819 0.000000 3.047363 2.190697 2.824446 4.270402 4.681440 2.877244 4.131857 1.105488 6.035470 5.182374 6.791738 6.431196 3.097011 3.097178 2.638997 4.799011 4.956356 1.791725 0.000000 2.569351 2.189653 3.532478 4.734576 5.012606 2.745860 4.233127 1.102262 6.406193 5.175376 7.057234 6.532728 2.542565 3.808056 3.827683 4.927846 5.660229 1.797155 1.779676 0.000000 5.828977 5.010111 4.182538 2.753830 2.174011 4.724633 3.440093 6.469045 1.096899 3.914786 2.174996 3.443715 5.144124 4.866545 4.384361 3.114510 2.491327 6.945177 6.669417 7.137905 0.000000 2.470561 4.197895 4.883918 4.721312 3.444425 2.670541 2.161386 5.098212 3.912628 1.095185 3.444082 2.188254 4.573263 5.953698 4.908159 5.188113 5.529490 6.126931 5.199347 5.014267 5.009479 0.000000 6.152034 6.316231 5.933215 4.729776 3.450175 5.425214 3.924866 7.729468 2.175618 3.432949 1.096004 2.182860 6.509202 6.848548 5.982722 5.122782 4.784656 8.459055 7.852260 8.152066 2.500767 4.356014 0.000000 4.900047 6.030263 6.214744 5.470275 3.948715 4.686867 3.451081 7.215755 3.444252 2.175804 2.183911 1.095230 6.309258 7.285721 6.201992 5.921116 5.941194 8.155586 7.292950 7.333332 4.347768 2.533014 2.516142 0.000000 C11H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:8,11,12,9,10,3,4,2,5,7,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.1/rA:24O1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s5;s7;s9;s10s11;s2;s3;s3;s4;s4;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7959074 0.7427903 0.5384064 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4464 LenP2D= 15807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.45D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.704889346197 -500.711942159477 -0.007052813280 -500.851714764034 -0.139772604557 -500.856283427092 -0.004568663058 -500.923455178227 -0.067171751135 -500.936278727146 -0.012823548918 -500.936699816155 -0.000421089009 -500.936793742003 -0.000093925849 -500.936796817205 -0.000003075202 -500.936775706983 0.000021110222 -500.936775827328 -0.000000120344 -500.936775855313 -0.000000027985 -500.936775894435 -0.000000039122 -500.936775901377 -0.000000006943 -500.936775901818 -0.000000000441 -500.936775901836 -0.000000000018 -500.936775901835 0.000000000001 -500.936775902 17 4.983246176533e+02 -2.493206121503e+03 8.298721447754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033387. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 2.96D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 7.33D+01 1.61D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 2.70D-01 5.49D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 7.53D-05 7.25D-04. 42 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 1.26D-08 1.33D-05. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 1.65D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 6.34D-16 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.470 -2.439 125.457 -2.596 -2.095 65.125 273.288 -22.850 266.602 -8.235 -7.899 107.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.200S 2017-07-26T18:12:22.000+02:00 -18.74746 -9.98143 -9.92871 -9.91947 -9.91765 -9.91323 -9.91320 -9.91278 -9.91144 -9.91096 -9.90500 -9.88065 -0.94193 -0.79369 -0.74809 -0.69876 -0.69001 -0.65454 -0.60458 -0.56824 -0.54504 -0.53324 -0.48380 -0.44910 -0.43656 -0.42186 -0.39936 -0.38985 -0.38621 -0.37008 -0.36680 -0.35420 -0.34020 -0.33753 -0.32397 -0.31428 -0.31051 -0.29327 -0.29074 -0.28366 -0.23348 -0.22829 -0.19555 -0.09173 -0.04496 -0.00626 0.08116 0.08678 0.09822 0.10452 0.11373 0.12635 0.12995 0.13843 0.14758 0.15530 0.16278 0.16746 0.17208 0.17806 0.19398 0.19863 0.20789 0.21134 0.22302 0.22982 0.24045 0.25226 0.27274 0.27401 0.28544 0.29368 0.30755 0.31131 0.32611 0.33016 0.33402 0.34473 0.35310 0.36458 0.36878 0.37199 0.37666 0.38611 0.40857 0.41671 0.41885 0.43626 0.44650 0.45857 0.46004 0.48366 0.49550 0.50970 0.52337 0.54193 0.56719 0.58277 0.60678 0.61521 0.63134 0.66484 0.70071 0.73271 0.75015 0.78920 0.81937 0.83275 0.86653 0.87313 0.91415 0.93186 0.95548 0.97477 0.98375 1.01631 1.02467 1.07650 1.08836 1.10908 1.12460 1.14810 1.16119 1.16906 1.19132 1.22533 1.24177 1.30972 1.39434 1.43183 1.46289 1.69021 22.30387 22.50085 22.56643 22.57068 22.59555 22.63135 22.66485 22.67443 22.69789 22.70014 22.78025 41.55868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C C C H H H H H H H H H H H H -0.222452 -0.134892 -0.430982 -0.571412 0.390893 0.048605 0.110380 -0.724182 -0.409988 -0.353143 -0.225498 -0.243677 0.227942 0.210107 0.216242 0.224334 0.230018 0.208921 0.215701 0.250267 0.236521 0.280727 0.230706 0.234862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.222452 0.093049 -0.004633 -0.117061 0.390893 0.048605 0.110380 -0.049293 -0.173466 -0.072416 0.005208 -0.008815 0.00000 -4.97571593e-01 1.35816475e+00 -9.57250606e-02 1.56469519e+02 -2.43870839e+00 1.25456670e+02 -2.59605372e+00 -2.09515705e+00 6.51252279e+01 -12.3040 0.0002 0.0006 0.0007 13.1191 20.9611 46.1667 119.7806 155.4931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.0974 119.7413 155.4834 180.9595 228.9909 259.0204 312.0040 339.0757 374.6658 430.8190 442.1078 490.6367 505.0604 564.0350 610.1183 665.5813 701.9808 745.3362 782.2333 800.6372 842.5012 890.7394 905.9395 943.6274 961.9883 978.7781 1006.2245 1023.5361 1041.1964 1071.7807 1083.8026 1117.9265 1130.5229 1171.5602 1175.5314 1206.8799 1217.1354 1230.5034 1269.3079 1276.7684 1313.2918 1331.2194 1357.5808 1386.9721 1388.2286 1441.5606 1452.9137 1463.9037 1469.5457 1476.9715 1479.9813 1569.8620 1587.4257 1617.9196 2922.0857 2954.2268 2984.3165 2988.4250 3032.5470 3047.1284 3079.1165 3103.8383 3119.4134 3136.0203 3149.6534 3165.3845 4.1140 3.9795 1.1969 2.2091 2.7137 2.4627 4.7978 2.7437 5.0460 3.8734 3.2362 3.6783 3.9926 4.3723 3.1484 5.1614 3.7381 1.7652 2.3286 2.2877 2.2730 1.3630 2.1166 1.3488 2.9008 1.3791 1.3407 2.3599 1.7505 2.2702 2.2121 1.4024 1.8689 1.1649 1.4784 2.1620 1.3671 2.3828 1.4505 1.3471 1.5848 1.7625 1.6447 3.2311 1.5226 2.4132 1.1896 1.0552 1.1044 1.8919 1.1233 8.5169 7.1943 7.0853 1.0799 1.0665 1.0578 1.0398 1.0928 1.1030 1.1000 1.0987 1.0870 1.0892 1.0936 1.1001 0.0052 0.0336 0.0170 0.0426 0.0838 0.0973 0.2752 0.1859 0.4173 0.4236 0.3727 0.5217 0.6001 0.8196 0.6905 1.3472 1.0853 0.5778 0.8395 0.8640 0.9506 0.6372 1.0235 0.7076 1.5816 0.7784 0.7998 1.4566 1.1181 1.5365 1.5309 1.0327 1.4073 0.9421 1.2037 1.8554 1.1933 2.1257 1.3769 1.2938 1.6104 1.8403 1.7860 3.6621 1.7289 2.9547 1.4796 1.3324 1.4052 2.4317 1.4496 12.3667 10.6813 10.9275 5.4328 5.4841 5.5504 5.4710 5.9211 6.0342 6.1443 6.2365 6.2319 6.3113 6.3917 6.4946 2.1893 1.3992 0.0522 0.5388 0.3167 1.3665 10.3814 1.0749 4.4808 1.9900 3.1963 3.6150 2.3610 2.0244 2.7771 3.7511 5.2565 47.2054 11.3534 19.7104 1.0223 1.1598 20.4962 6.1788 28.2219 3.7208 0.2527 4.1358 2.2031 0.8116 5.0595 3.1893 6.4388 6.7042 0.5565 1.7522 5.7400 89.6461 13.2585 8.9946 26.2720 5.3514 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